Materials Data on Ti13O22 by Materials Project
Abstract
Ti13O22 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are five inequivalent Ti+3.38+ sites. In the first Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ti–O bond distances ranging from 1.97–2.11 Å. In the second Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. In the third Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the fourth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are four shorter (2.03 Å) and two longer (2.08 Å) Ti–O bond lengths. In the fifth Ti+3.38+ site, Ti+3.38+ is bonded to six O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-656852
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ti13O22; O-Ti
- OSTI Identifier:
- 1281347
- DOI:
- https://doi.org/10.17188/1281347
Citation Formats
The Materials Project. Materials Data on Ti13O22 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281347.
The Materials Project. Materials Data on Ti13O22 by Materials Project. United States. doi:https://doi.org/10.17188/1281347
The Materials Project. 2020.
"Materials Data on Ti13O22 by Materials Project". United States. doi:https://doi.org/10.17188/1281347. https://www.osti.gov/servlets/purl/1281347. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1281347,
title = {Materials Data on Ti13O22 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti13O22 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are five inequivalent Ti+3.38+ sites. In the first Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ti–O bond distances ranging from 1.97–2.11 Å. In the second Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. In the third Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the fourth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are four shorter (2.03 Å) and two longer (2.08 Å) Ti–O bond lengths. In the fifth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.38+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.38+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.38+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.38+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.38+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.38+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.38+ atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids.},
doi = {10.17188/1281347},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}